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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/41/4344113.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4344113
loop_
_publ_author_name
'Erben, M.F.'
'Della Vedova, C.O.'
'Boese, R.'
'Oberhammer, H.'
'Leibold, C.'
'Willner, H.'
_publ_section_title
;
 Trifluoromethyl chlorosulfonate, C F3 O S O2 Cl: gas phase and crystal
 structure, conformation and vibrational analysis studied by experimental
 and theoretical methods
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7297
_journal_page_last               7303
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C Cl F3 O3 S'
_chemical_name_systematic        '(C F3) O S O2 Cl'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.651
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.079
_cell_length_b                   22.922
_cell_length_c                   5.192
_cell_volume                     557.834
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Erben_INOCAJ_2003_1846.cif
_cod_data_source_block           C1Cl1F3O3S1
_cod_original_cell_volume        557.8339
_cod_original_formula_sum        'C1 Cl1 F3 O3 S1'
_cod_database_code               4344113
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
C1 C+4 0.2862 0.5698 0.1777 1 0.0
O2 O-2 0.6036 0.6231 0.8925 1 0.0
F1 F-1 0.5236 0.5398 0.2697 1 0.0
F2 F-1 0.1328 0.5561 0.9226 1 0.0
S1 S+6 0.47 0.6631 0.0079 1 0.0
O1 O-2 0.3478 0.6298 0.2081 1 0.0
Cl1 Cl-1 0.1129 0.6901 0.7117 1 0.0
O3 O-2 0.6113 0.7116 0.1661 1 0.0
F3 F-1 0.1456 0.5596 0.3395 1 0.0
